N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide

C24H21F3N3O2+ — CID 22891569

IUPACN-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc2c([nH]c(C)[n+]2C)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O2/c1-14-28-21-19(30(14)2)12-13-20(32-3)22(21)29-23(31)18-7-5-4-6-17(18)15-8-10-16(11-9-15)24(25,26)27/h4-13H,1-3H3,(H,29,31)/p+1
InChIKeyVDDFIOTWBRZAQK-UHFFFAOYSA-O
MW440.45 g/mol
LogP5.25
Rot. Bonds4

About N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide

N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 22891569) has the molecular formula C24H21F3N3O2+ and a molecular weight of 440.45 g/mol. Its IUPAC name is N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID22891569
Molecular FormulaC24H21F3N3O2+
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC NameN-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc2c([nH]c(C)[n+]2C)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O2/c1-14-28-21-19(30(14)2)12-13-20(32-3)22(21)29-23(31)18-7-5-4-6-17(18)15-8-10-16(11-9-15)24(25,26)27/h4-13H,1-3H3,(H,29,31)/p+1
InChIKeyVDDFIOTWBRZAQK-UHFFFAOYSA-O
XLogP5.25
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide (CID 22891569) is N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc2c([nH]c(C)[n+]2C)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VDDFIOTWBRZAQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20F3N3O2/c1-14-28-21-19(30(14)2)12-13-20(32-3)22(21)29-23(31)18-7-5-4-6-17(18)15-8-10-16(11-9-15)24(25,26)27/h4-13H,1-3H3,(H,29,31)/p+1.
What are the key properties of N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?
N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 440.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 22891569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).